(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one

C13H15ClO2 — CID 101389876

IUPAC(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one
SMILESC[C@@]1(C(O)c2ccc(Cl)cc2)CCCC1=O
InChIInChI=1S/C13H15ClO2/c1-13(8-2-3-11(13)15)12(16)9-4-6-10(14)7-5-9/h4-7,12,16H,2-3,8H2,1H3/t12?,13-/m1/s1
InChIKeyAKBUCWXTYXGVSV-ZGTCLIOFSA-N
MW238.71 g/mol
LogP3.13
Rot. Bonds2

About (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one

(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one (PubChem CID 101389876) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one
PubChem CID101389876
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one
SMILESC[C@@]1(C(O)c2ccc(Cl)cc2)CCCC1=O
InChIInChI=1S/C13H15ClO2/c1-13(8-2-3-11(13)15)12(16)9-4-6-10(14)7-5-9/h4-7,12,16H,2-3,8H2,1H3/t12?,13-/m1/s1
InChIKeyAKBUCWXTYXGVSV-ZGTCLIOFSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclopentan-1-one
CID 101389866
1-[(4-chlorophenyl)-hydroxymethyl]cyclopropane-1-carboxylic acid
CID 84690733
(4-chlorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
CID 116755628
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-chlorophenyl)methanol
CID 79134995
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
[(E)-[(2S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-2-methylcyclopentylidene]methyl] N,N-di(propan-2-yl)carbamate
CID 11531934
1-(4-chlorophenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557502
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129590
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one
CID 101389872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one?
The IUPAC name of (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one (CID 101389876) is (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one is C[C@@]1(C(O)c2ccc(Cl)cc2)CCCC1=O.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one?
The InChIKey is AKBUCWXTYXGVSV-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(8-2-3-11(13)15)12(16)9-4-6-10(14)7-5-9/h4-7,12,16H,2-3,8H2,1H3/t12?,13-/m1/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one?
(2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one has a molecular weight of 238.71 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)-hydroxymethyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 101389876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).